ChemSpider 2D Image | 1,3-Dibutyl-2-thioxo-4,5-imidazolidinedione | C11H18N2O2S

1,3-Dibutyl-2-thioxo-4,5-imidazolidinedione

  • Molecular FormulaC11H18N2O2S
  • Average mass242.338 Da
  • Monoisotopic mass242.108902 Da
  • ChemSpider ID118170

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-dibutyl-2-sulfanylideneimidazolidine-4,5-dione
1,3-Dibutyl-2-thioxo-4,5-imidazolidindion [German] [ACD/IUPAC Name]
1,3-Dibutyl-2-thioxo-4,5-imidazolidinedione [ACD/IUPAC Name]
1,3-Dibutyl-2-thioxo-4,5-imidazolidinedione [French] [ACD/IUPAC Name]
4,5-Imidazolidinedione, 1,3-dibutyl-2-thioxo- [ACD/Index Name]
143413-73-4 [RN]
BRD-K86570333-001-01-0
Merodantoin
N,N'-Dibutyl-2-thio-4,5-imidazolidion

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 309.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.7±23.2 °C
Index of Refraction: 1.560
Molar Refractivity: 66.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.17
ACD/KOC (pH 5.5): 156.54
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.17
ACD/KOC (pH 7.4): 156.54
Polar Surface Area: 73 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 204.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.97E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  123
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.418 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2693
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1519  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4471  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5418
   Biowin6 (MITI Non-Linear Model):   0.4793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9383
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 7.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  2.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8786 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.397 (BCF = 24.97)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6703  hours   (279.3 days)
    Half-Life from Model Lake : 7.326E+004  hours   (3052 days)

 Removal In Wastewater Treatment:
    Total removal:               3.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            5.72         1000       
   Water     24.1            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.243           3.24e+003    0          
     Persistence Time: 505 hr

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